Showing papers in "Chemical Physics in 2017"

TL;DR: In this paper, state-specific dissociation rate coefficients of oxygen in collisions with another oxygen molecule are obtained using the quasiclassical trajectory method on a six-dimensional potential energy surface at high temperatures characteristic of hypersonic flows.

TL;DR: In this paper, the nuclear and electronic degrees of freedom of ring-polymer beads are described by different numbers of ring polymer beads, and explicit integration over cyclic variables reduces the sign problem for the initial distribution in the general case.

TL;DR: In this paper, the infrared intensity of a hydrogen-bonded stretch varies from weak to strong H-bonds using a theoretical model, and the authors obtained trends for the fundamental and overtone transition intensities as a function of the donor-acceptor distance.

TL;DR: In this article, annealing treatment was applied to different mesoporous ZnO nanostructures prepared by wet chemical synthesis, i.e., nanoflowers (NFs), spherical aggregates (SPs), and nanorods (NRs).

TL;DR: In this article, the sensitivity of the potential energy landscape at various ZnO surfaces, a key ingredient for interfacial energy level alignment, was addressed by combining one and two-photon photoelectron spectroscopy with density functional theory calculations.

TL;DR: In this paper, a series of undoped, 0.1% Ce3+, 0.5% Tb3+ singly doped and triply doped MgAl2O4 nanophosphors were synthesized by the sol-gel technique and thereafter annealed at 800°C.

TL;DR: In this paper, the 3D water percolation of ethanol-water mixtures was analyzed using four different hydrogen bond definitions, with fractal dimensions between 2.53 and 2.84.

TL;DR: In this article, the speed of sound, density and refractive index of aqueous solutions of the nonionic surfactants, p-(1,1,3,3-tetramethylbutyl) phenoxypoly(ethyleneglycol) Triton X-114 (TX114) and polysorbate 80, Tween 80, have been measured over the entire range of concentration at 293, 298, 303, 308, 313 and 318 K under atmospheric pressure.

TL;DR: In this paper, the photocatalytic activity of Zn2SnO4 was observed by photodegradation of RhB under visible light irradiation, which indicated that the recombination of photo-generated electrons and holes was suppressed strongly.

TL;DR: In this paper, the initial state-selected reaction probabilities for the H + CH 4 → H 2 + CH 3 reaction on a recently developed potential energy surface which employs neutral network fitting based on permutational invariant polynomials are reported.

TL;DR: In this article, a spin-orbit coupling matrix element between one component of the initial electronic excited singlet a 1 Δ g state and the final ground triplet X 3 Σ g - state in the oxygen moiety is not equal to zero (as in free O2) in the collision complex with solvent molecule (M) when all possible CTCs of the type O 2 - … M + are accounted for.

TL;DR: In this article, the central C-C bond between the two anthracene rings is considered to twist during relaxation in the locally excited (LE) state and then a charge transfer (CT) state by intramolecular charge transfer in polar solvents.

TL;DR: In this paper, the magnetic field induced electronic properties and some nonlinear optical properties of an exciton are investigated taking into account the geometrical confinement effects in a PbSe/CdSe core-shell heterostructure.

TL;DR: In this paper, an experimental campaign in the VKI-Plasmatron facility has been conducted to investigate the effect of gas-phase reactions and catalytic recombinations on the boundary layer of a re-usable thermal protection system.

TL;DR: In this article, the authors presented an approach for the calculation of the excitonic coupling matrix element (ECME) including CT contributions which is based on supermolecular one-electron transition density matrices (STD).

TL;DR: In this paper, a state-to-state approach for theoretical study of transport properties in atomic gases with excited electronic degrees of freedom of both neutral and ionized species is developed, where the dependence of atomic radius on the electronic configuration of excited atoms is taken into account in the transport algorithm.

TL;DR: In this paper, the preparation, characterization, and electrocatalytic analysis of the catalysts on various carbon substrates for direct alcohol fuel cells were studied, and the results showed that catalysts with polydopamine provided high activity and stability than catalysts without PDA.

TL;DR: In this article, a numerical solution of the time-dependent Schrodinger equation in the dipole-velocity gauge was proposed for photoionization of the hydrogen atom by intense and short coherent laser pulses.

TL;DR: In this article, an ab initio approach to the computation of decay widths of Fano resonances is presented, which relies on Fano theory, in which a resonance is described as a bound state embedded in and interacting with a continuum of states.

TL;DR: In this paper, the complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method is applied to low-lying π ∗ resonance states of molecules containing one or two cyano (CN) groups.

TL;DR: In this article, Cederbaum et al. identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an elective charge migration.

TL;DR: In this article, a theoretical study of low-lying electronic states of NaBe molecule has been investigated via the CASSCF/MRCI (single and double excitations with Davidson correcrtion) method using the correlation-consistent basis set pwCV5Z.

TL;DR: A new algorithm for adaptively expanding the size of every node on-the-fly (i.e. spawning) and a derived criterion for the selection of an efficient tree’s branching are detailed.

TL;DR: In this paper, the growth model and electronic properties of the capped zigzag single and double-walled silicon nanotubes (SWSiNTs and DWSiNTs) are studied with the Density Functional Theory (DFT) method.

TL;DR: In this article, the effects of a quaternary ammonium cation containing a hydroxyl group were investigated and compared with the effect of a standard quaternaries ammonium Cation.

TL;DR: In this paper, the effects of vertical electric field and donor impurity on the electronic properties of the dome-shaped InAs/GaAs quantum dot coupled to its wetting layer were investigated.

TL;DR: In this article, Binder et al. used the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method to investigate ultrafast dynamics of exciton transfer in a small, asymmetric HJ aggregate model composed of 30 sites and 30 active modes.

TL;DR: In this paper, the UFF force field is found to reproduce the adsorption isotherm of carbon dioxide in MIL-127(Fe) well, and it has therefore been used to investigate the structure and self-diffusion of CO 2 molecules in the MIL which is a candidate for membrane or adaption application.

TL;DR: In this article, the pKa values for different COOH-functionalized models with varying lengths, diameters and chirality of nanotubes and with different edges of graphene were predicted using the SMD/M05-2X/6-31G* method combined with two universal thermodynamic cycles.

TL;DR: In this article, a new series of neutral noble gas inserted compounds involving halocarbenes, mainly, FNgCX (Ng = Kr, and Xe; X = F, Cl, Br, and I) has been predicted through various ab initio quantum chemical techniques such as MP2, DFT, CCSD(T), and MRCI.